3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid

C31H27FN4O6 — CID 53374812

About 3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid

3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid (PubChem CID 53374812) has the molecular formula C31H27FN4O6 and a molecular weight of 570.58 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
• PubChem CID: 53374812
• Molecular Formula: C31H27FN4O6
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.19
• IUPAC Name: 3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NCCO)cc5)n4)c(F)c3)C(=O)O)o2)cc1
• InChI: InChI=1S/C31H27FN4O6/c1-18-2-5-20(6-3-18)26-12-13-27(41-26)29(38)34-25(31(39)40)17-19-4-11-23(24(32)16-19)28-35-30(42-36-28)21-7-9-22(10-8-21)33-14-15-37/h2-13,16,25,33,37H,14-15,17H2,1H3,(H,34,38)(H,39,40)
• InChIKey: CHVRWAXDUCVHHL-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 150.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid (CID 53374812) is 3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid is Cc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NCCO)cc5)n4)c(F)c3)C(=O)O)o2)cc1.

What is the InChIKey of 3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?

The InChIKey is CHVRWAXDUCVHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O6/c1-18-2-5-20(6-3-18)26-12-13-27(41-26)29(38)34-25(31(39)40)17-19-4-11-23(24(32)16-19)28-35-30(42-36-28)21-7-9-22(10-8-21)33-14-15-37/h2-13,16,25,33,37H,14-15,17H2,1H3,(H,34,38)(H,39,40).

What are the key properties of 3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?

3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid has a molecular weight of 570.58 g/mol, XLogP of 4.94, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[5-[4-(2-hydroxyethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 53374812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).